GENERAL INFO

Title: 000070342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -699.636359123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7603 0.6284 -0.0086 1.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8006 -72.9856 -73.7525 -3.5777 0.6804 0.0696

JOB |

Energies

Energy Value Units
SCF Done: -699.636370940 Eh
Zero-point correction 0.115636 Eh
Thermal correction to Energy 0.126900 Eh
Thermal correction to Enthalpy 0.127844 Eh
Thermal correction to Gibbs Free Energy 0.077102 Eh
Sum of electronic and zero-point Energies -699.520735 Eh
Sum of electronic and thermal Energies -699.509471 Eh
Sum of electronic and thermal Enthalpies -699.508527 Eh
Sum of electronic and thermal Free Energies -699.559269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7262 0.7166 0.0064 1.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3541 -72.5807 -73.7325 2.3696 0.0072 -0.0207

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